2-(4-methylsulfonylphenyl)-1,3-dioxolane

C10H12O4S — CID 71221830

IUPAC2-(4-methylsulfonylphenyl)-1,3-dioxolane
SMILESCS(=O)(=O)c1ccc(C2OCCO2)cc1
InChIInChI=1S/C10H12O4S/c1-15(11,12)9-4-2-8(3-5-9)10-13-6-7-14-10/h2-5,10H,6-7H2,1H3
InChIKeyYCPOQNRKMVLVRR-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.14
Rot. Bonds2

About 2-(4-methylsulfonylphenyl)-1,3-dioxolane

2-(4-methylsulfonylphenyl)-1,3-dioxolane (PubChem CID 71221830) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-1,3-dioxolane
PubChem CID71221830
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name2-(4-methylsulfonylphenyl)-1,3-dioxolane
SMILESCS(=O)(=O)c1ccc(C2OCCO2)cc1
InChIInChI=1S/C10H12O4S/c1-15(11,12)9-4-2-8(3-5-9)10-13-6-7-14-10/h2-5,10H,6-7H2,1H3
InChIKeyYCPOQNRKMVLVRR-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-1,3-dioxolane?
The IUPAC name of 2-(4-methylsulfonylphenyl)-1,3-dioxolane (CID 71221830) is 2-(4-methylsulfonylphenyl)-1,3-dioxolane.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-1,3-dioxolane?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-1,3-dioxolane is CS(=O)(=O)c1ccc(C2OCCO2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-1,3-dioxolane?
The InChIKey is YCPOQNRKMVLVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-15(11,12)9-4-2-8(3-5-9)10-13-6-7-14-10/h2-5,10H,6-7H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-1,3-dioxolane?
2-(4-methylsulfonylphenyl)-1,3-dioxolane has a molecular weight of 228.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-1,3-dioxolane is sourced from PubChem (CID 71221830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).